6UFB
Carbonic anhydrase 2 with inhibitor (2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide (11a/D1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-10-22 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.953700 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.356, 41.485, 72.028 |
Unit cell angles | 90.00, 104.53, 90.00 |
Refinement procedure
Resolution | 41.035 - 1.670 |
Rwork | 0.151 |
R-free | 0.18590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4cq0 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.628 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.480 | 1.700 |
High resolution limit [Å] | 1.670 | 1.670 |
Rmerge | 0.091 | 0.772 |
Rpim | 0.036 | 0.302 |
Number of reflections | 27672 | 9662 |
<I/σ(I)> | 17.2 | 2.6 |
Completeness [%] | 97.3 | |
Redundancy | 7.5 | |
CC(1/2) | 0.999 | 0.800 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 281 | 200 nL 7 mg/mL protein + 200 nL reservoir solution (2.5-2.8 M ammonium sulfate, 100 mM Tris, pH 8.5-9.0) |